3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
2.2199 -4.1359 -0.7277 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2203 -4.1368 -0.7245 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.3534 0.3798 0.8546 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.3537 0.3811 0.8511 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 1.3801 1.6304 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -2.1637 -0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 3.5731 2.3714 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7128 -2.5128 -0.0229 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 -2.5116 -0.0232 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.6630 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 1.7921 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 -0.1791 0.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 -0.1788 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0004 2.9989 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -1.5241 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1808 -1.5239 -0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 2.7439 1.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 1.7697 -2.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5260 0.3624 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 0.3631 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 4.2199 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3358 -2.3056 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3362 -2.3055 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -0.4193 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6784 -0.4187 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0014 2.9887 -2.6949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5830 -1.7529 0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5834 -1.7526 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0017 4.2056 -1.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 1.4066 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6114 1.4075 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 0.8333 -2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 5.1568 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0018 2.9965 -3.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0022 5.1427 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 -3.4093 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4796 -1.9584 0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 17 2 0 0 0 0
8 27 1 0 0 0 0
8 36 1 0 0 0 0
9 28 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 2 0 0 0 0
12 15 1 0 0 0 0
12 19 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
18 26 1 0 0 0 0
18 32 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
20 25 1 0 0 0 0
20 31 1 0 0 0 0
21 29 1 0 0 0 0
21 33 1 0 0 0 0
22 27 1 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 34 1 0 0 0 0
29 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2',4',5',7'-tetrabromo-3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
4.2 InChl
InChI=1S/C20H8Br4O5/c21-11-5-9-17(13(23)15(11)25)28-18-10(6-12(22)16(26)14(18)24)20(9)8-4-2-1-3-7(8)19(27)29-20/h1-6,25-26H
4.3 InChlKey
DBZJJPROPLPMSN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C(=C4OC5=C(C(=C(C=C35)Br)O)Br)Br)O)Br
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
